Dataset
JARVIS_QM9_STD_JCTC
Download Dataset XYZ file
| Name | JARVIS_QM9_STD_JCTC |
|---|---|
| Extended ID | JARVIS_QM9_STD_JCTC_RamakrishnanDralRuppLilienfeld__DS_nyxwfx2y43tj_0 |
| Description | The JARVIS_QM9_STD_JCTC dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the QM9 dataset, originally created as part of the datasets at quantum-machine.org. Units for r2 (electronic spatial extent) are a ^2; for alpha (isotropic polarizability), a ^3; for mu (dipole moment), D; for Cv (heat capacity), cal/mol K. Units for all other properties are eV. JARVIS is a set of tools and collected datasets built to meet current materials design challenges. |
| Authors |
Raghunathan Ramakrishnan Pavlo O. Dral Matthias Rupp O. Anatole von Lilienfeld |
| Elements |
C (35.26%) H (51.22%) N (5.62%) O (7.77%) F (0.13%) |
| Number of Data Objects | 130,829 |
| Number of Configurations | 130,829 |
| Number of Atoms | 2,359,192 |
| Links |
https://doi.org/10.1038/sdata.2014.22 https://jarvis.nist.gov/ http://quantum-machine.org/datasets/ https://ndownloader.figshare.com/files/28715319 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| Data Objects | Too many to display |
| ColabFit ID | DS_nyxwfx2y43tj_0 |
| Files | colabfitspec.json |
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